# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/736df797-8265-4de2-92e1-b214efdea4b3/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for PbBrCl / Pnma (62) / materials id 22997](https://mdr.nims.go.jp/datasets/c573ef78-1f11-415d-9259-bd0d729f2ce0)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.691102700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.519931880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.117005219999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.858605810000000,  0.750000000000000,  0.068895410000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.641394190000000,  0.250000000000000,  0.568895410000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.358605810000000,  0.750000000000000,  0.431104590000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.141394190000000,  0.250000000000000,  0.931104590000000 ]    mass: 35.453000  - symbol: Br # 5    coordinates: [  0.971911560000000,  0.750000000000000,  0.667987250000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.528088440000000,  0.250000000000000,  0.167987250000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.471911560000000,  0.750000000000000,  0.832012750000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.028088440000000,  0.250000000000000,  0.332012750000000 ]    mass: 79.904000  - symbol: Pb # 9    coordinates: [  0.252801980000000,  0.250000000000000,  0.607050730000000 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.747198020000000,  0.750000000000000,  0.392949270000000 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.752801980000000,  0.250000000000000,  0.892949270000000 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.247198020000000,  0.750000000000000,  0.107050730000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.130020367560558,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.221242272350352,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.109685140665083 ] # c*unit_cell:  lattice:  - [     7.691102700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.519931880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.117005219999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.858605810000000,  0.750000000000000,  0.068895410000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.641394190000000,  0.250000000000000,  0.568895410000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.358605810000000,  0.750000000000000,  0.431104590000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.141394190000000,  0.250000000000000,  0.931104590000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.971911560000000,  0.750000000000000,  0.667987250000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.528088440000000,  0.250000000000000,  0.167987250000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.471911560000000,  0.750000000000000,  0.832012750000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.028088440000000,  0.250000000000000,  0.332012750000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.252801980000000,  0.250000000000000,  0.607050730000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.747198020000000,  0.750000000000000,  0.392949270000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.752801980000000,  0.250000000000000,  0.892949270000000 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.247198020000000,  0.750000000000000,  0.107050730000000 ]    mass: 207.200000    reduced_to: 12supercell:  lattice:  - [    15.382205400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.559795639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.234010439999999 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.429302905000000,  0.250000000000000,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.929302905000000,  0.250000000000000,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.429302905000000,  0.583333333333333,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.929302905000000,  0.583333333333333,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.429302905000000,  0.916666666666667,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.929302905000000,  0.916666666666667,  0.034447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.429302905000000,  0.250000000000000,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.929302905000000,  0.250000000000000,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.429302905000000,  0.583333333333333,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.929302905000000,  0.583333333333333,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.429302905000000,  0.916666666666667,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.929302905000000,  0.916666666666667,  0.534447705000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.320697095000000,  0.083333333333333,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.820697095000000,  0.083333333333333,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.320697095000000,  0.416666666666667,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.820697095000000,  0.416666666666667,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.320697095000000,  0.750000000000000,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.820697095000000,  0.750000000000000,  0.284447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.320697095000000,  0.083333333333333,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.820697095000000,  0.083333333333333,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 21    coordinates: [  0.320697095000000,  0.416666666666667,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 22    coordinates: [  0.820697095000000,  0.416666666666667,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 23    coordinates: [  0.320697095000000,  0.750000000000000,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 24    coordinates: [  0.820697095000000,  0.750000000000000,  0.784447705000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 25    coordinates: [  0.179302905000000,  0.250000000000000,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.679302905000000,  0.250000000000000,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.179302905000000,  0.583333333333333,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.679302905000000,  0.583333333333333,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.179302905000000,  0.916666666666667,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.679302905000000,  0.916666666666667,  0.215552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.179302905000000,  0.250000000000000,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 32    coordinates: [  0.679302905000000,  0.250000000000000,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 33    coordinates: [  0.179302905000000,  0.583333333333333,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.679302905000000,  0.583333333333333,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 35    coordinates: [  0.179302905000000,  0.916666666666667,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 36    coordinates: [  0.679302905000000,  0.916666666666667,  0.715552295000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 37    coordinates: [  0.070697095000000,  0.083333333333333,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.570697095000000,  0.083333333333333,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.070697095000000,  0.416666666666667,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.570697095000000,  0.416666666666667,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.070697095000000,  0.750000000000000,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.570697095000000,  0.750000000000000,  0.465552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.070697095000000,  0.083333333333333,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.570697095000000,  0.083333333333333,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.070697095000000,  0.416666666666667,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.570697095000000,  0.416666666666667,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.070697095000000,  0.750000000000000,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.570697095000000,  0.750000000000000,  0.965552295000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.485955780000000,  0.250000000000000,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.985955780000000,  0.250000000000000,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.485955780000000,  0.583333333333333,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.985955780000000,  0.583333333333333,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.485955780000000,  0.916666666666667,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.985955780000000,  0.916666666666667,  0.333993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.485955780000000,  0.250000000000000,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.985955780000000,  0.250000000000000,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.485955780000000,  0.583333333333333,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.985955780000000,  0.583333333333333,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.485955780000000,  0.916666666666667,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.985955780000000,  0.916666666666667,  0.833993625000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.264044220000000,  0.083333333333333,  0.083993625000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.764044220000000,  0.083333333333333,  0.083993625000000 ]    mass: 79.904000    reduced_to: 61  - 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symbol: Pb # 103    coordinates: [  0.126400990000000,  0.083333333333333,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 104    coordinates: [  0.626400990000000,  0.083333333333333,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 105    coordinates: [  0.126400990000000,  0.416666666666667,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 106    coordinates: [  0.626400990000000,  0.416666666666667,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 107    coordinates: [  0.126400990000000,  0.750000000000000,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 108    coordinates: [  0.626400990000000,  0.750000000000000,  0.803525365000000 ]    mass: 207.200000    reduced_to: 97  - symbol: Pb # 109    coordinates: [  0.373599010000000,  0.250000000000000,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 110    coordinates: [  0.873599010000000,  0.250000000000000,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 111    coordinates: [  0.373599010000000,  0.583333333333333,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 112    coordinates: [  0.873599010000000,  0.583333333333333,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 113    coordinates: [  0.373599010000000,  0.916666666666667,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 114    coordinates: [  0.873599010000000,  0.916666666666667,  0.196474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 115    coordinates: [  0.373599010000000,  0.250000000000000,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 116    coordinates: [  0.873599010000000,  0.250000000000000,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 117    coordinates: [  0.373599010000000,  0.583333333333333,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 118    coordinates: [  0.873599010000000,  0.583333333333333,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 119    coordinates: [  0.373599010000000,  0.916666666666667,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 120    coordinates: [  0.873599010000000,  0.916666666666667,  0.696474635000000 ]    mass: 207.200000    reduced_to: 109  - symbol: Pb # 121    coordinates: [  0.376400990000000,  0.083333333333333,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 122    coordinates: [  0.876400990000000,  0.083333333333333,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 123    coordinates: [  0.376400990000000,  0.416666666666667,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 124    coordinates: [  0.876400990000000,  0.416666666666667,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 125    coordinates: [  0.376400990000000,  0.750000000000000,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 126    coordinates: [  0.876400990000000,  0.750000000000000,  0.446474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 127    coordinates: [  0.376400990000000,  0.083333333333333,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 128    coordinates: [  0.876400990000000,  0.083333333333333,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 129    coordinates: [  0.376400990000000,  0.416666666666667,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 130    coordinates: [  0.876400990000000,  0.416666666666667,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 131    coordinates: [  0.376400990000000,  0.750000000000000,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 132    coordinates: [  0.876400990000000,  0.750000000000000,  0.946474635000000 ]    mass: 207.200000    reduced_to: 121  - symbol: Pb # 133    coordinates: [  0.123599010000000,  0.250000000000000,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 134    coordinates: [  0.623599010000000,  0.250000000000000,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 135    coordinates: [  0.123599010000000,  0.583333333333333,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 136    coordinates: [  0.623599010000000,  0.583333333333333,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 137    coordinates: [  0.123599010000000,  0.916666666666667,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 138    coordinates: [  0.623599010000000,  0.916666666666667,  0.053525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 139    coordinates: [  0.123599010000000,  0.250000000000000,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 140    coordinates: [  0.623599010000000,  0.250000000000000,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 141    coordinates: [  0.123599010000000,  0.583333333333333,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 142    coordinates: [  0.623599010000000,  0.583333333333333,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 143    coordinates: [  0.123599010000000,  0.916666666666667,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133  - symbol: Pb # 144    coordinates: [  0.623599010000000,  0.916666666666667,  0.553525365000000 ]    mass: 207.200000    reduced_to: 133born_effective_charge:- # 1 (Cl)  - [ -1.877993530000000,  0.000000000000000, -0.386630150000000 ]  - [  0.000000000000000, -2.078040540000000,  0.000000000000000 ]  - [ -0.211985380000000,  0.000000000000000, -2.014744490000000 ]- # 2 (Cl)  - [ -1.877993530000000,  0.000000000000000,  0.386630150000000 ]  - [  0.000000000000000, -2.078040540000000,  0.000000000000000 ]  - [  0.211985380000000,  0.000000000000000, -2.014744490000000 ]- # 3 (Cl)  - [ -1.877993530000000,  0.000000000000000,  0.386630150000000 ]  - [  0.000000000000000, -2.078040540000000,  0.000000000000000 ]  - [  0.211985380000000,  0.000000000000000, -2.014744490000000 ]- # 4 (Cl)  - [ -1.877993530000000,  0.000000000000000, -0.386630150000000 ]  - [  0.000000000000000, -2.078040540000000,  0.000000000000000 ]  - [ -0.211985380000000,  0.000000000000000, -2.014744490000000 ]- # 5 (Br)  - [ -2.018192690000000,  0.000000000000000, -0.024603360000000 ]  - [  0.000000000000000, -1.959471380000000,  0.000000000000000 ]  - [  0.056021860000000,  0.000000000000000, -1.715866380000000 ]- # 6 (Br)  - [ -2.018192690000000,  0.000000000000000,  0.024603360000000 ]  - [  0.000000000000000, -1.959471380000000,  0.000000000000000 ]  - [ -0.056021860000000,  0.000000000000000, -1.715866380000000 ]- # 7 (Br)  - [ -2.018192690000000,  0.000000000000000,  0.024603360000000 ]  - [  0.000000000000000, -1.959471380000000,  0.000000000000000 ]  - [ -0.056021860000000,  0.000000000000000, -1.715866380000000 ]- # 8 (Br)  - [ -2.018192690000000,  0.000000000000000, -0.024603360000000 ]  - [  0.000000000000000, -1.959471380000000,  0.000000000000000 ]  - [  0.056021860000000,  0.000000000000000, -1.715866380000000 ]- # 9 (Pb)  - [  3.896186220000000,  0.000000000000000,  0.020517480000000 ]  - [  0.000000000000000,  4.037511920000000,  0.000000000000000 ]  - [ -0.005744790000000,  0.000000000000000,  3.730610870000000 ]- # 10 (Pb)  - [  3.896186220000000,  0.000000000000000,  0.020517480000000 ]  - [  0.000000000000000,  4.037511920000000,  0.000000000000000 ]  - [ -0.005744790000000,  0.000000000000000,  3.730610870000000 ]- # 11 (Pb)  - [  3.896186220000000,  0.000000000000000, -0.020517480000000 ]  - [  0.000000000000000,  4.037511920000000,  0.000000000000000 ]  - [  0.005744790000000,  0.000000000000000,  3.730610870000000 ]- # 12 (Pb)  - [  3.896186220000000,  0.000000000000000, -0.020517480000000 ]  - [  0.000000000000000,  4.037511920000000,  0.000000000000000 ]  - [  0.005744790000000,  0.000000000000000,  3.730610870000000 ]dielectric_constant:  - [  6.293840080000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.370856820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.065593470000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0271499300000000,  0.0000000000000000,  0.0003658400000000 ]  - [   0.0044672400000000,  0.0000000000000000,  0.0020766200000000 ]  - [   0.0033122600000000, -0.0003916200000000,  0.0013818000000000 ]  - [   0.0045107200000000,  0.0002363900000000,  0.0020357500000000 ]  - [   0.0033122600000000,  0.0003916200000000,  0.0013818000000000 ]  - [   0.0045107200000000, -0.0002363900000000,  0.0020357500000000 ]  - [   0.0038556100000000,  0.0000000000000000,  0.0019904400000000 ]  - [   0.0040116900000000,  0.0000000000000000,  0.0020652800000000 ]  - [   0.0038624900000000, -0.0000112700000000,  0.0020563500000000 ]  - [   0.0040034200000000,  0.0000065500000000,  0.0020613100000000 ]  - [   0.0038624900000000,  0.0000112700000000,  0.0020563500000000 ]  - [   0.0040034200000000, -0.0000065500000000,  0.0020613100000000 ]  - [  -0.0038442900000000,  0.0005740600000000,  0.0017008400000000 ]  - [  -0.0038071200000000, -0.0000762100000000,  0.0021307600000000 ]  - [  -0.0038442900000000, -0.0005740600000000,  0.0017008400000000 ]  - 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[   0.0060763300000000, -0.0000582900000000, -0.0019386100000000 ]  - [   0.0057490400000000,  0.0000212700000000, -0.0021622700000000 ]  - [   0.0060763300000000,  0.0000582900000000, -0.0019386100000000 ]  - [   0.0057490400000000, -0.0000212700000000, -0.0021622700000000 ]  - [   0.0060857700000000,  0.0000000000000000, -0.0021348700000000 ]  - [   0.0057719800000000,  0.0000000000000000, -0.0021234900000000 ]  - [   0.0085472900000000,  0.0013758800000000, -0.0002828600000000 ]  - [   0.0047175100000000,  0.0003590100000000, -0.0015813600000000 ]  - [   0.0085472900000000, -0.0013758800000000, -0.0002828600000000 ]  - [   0.0047175100000000, -0.0003590100000000, -0.0015813600000000 ]  - [   0.0064479300000000,  0.0000000000000000, -0.0019625100000000 ]  - [   0.0052921100000000,  0.0000000000000000, -0.0019139000000000 ]  - [  -0.0074686100000000,  0.0000000000000000,  0.0024038100000000 ]  - [  -0.0008169500000000,  0.0000000000000000,  0.0027385300000000 ]  - [  -0.0070817400000000,  0.0007302200000000,  0.0019498000000000 ]  - [  -0.0053940600000000, -0.0011670600000000,  0.0017280200000000 ]  - [  -0.0070817400000000, -0.0007302200000000,  0.0019498000000000 ]  - [  -0.0053940600000000,  0.0011670600000000,  0.0017280200000000 ]  - [  -0.0060455000000000,  0.0000000000000000,  0.0019001300000000 ]  - [  -0.0057763800000000,  0.0000000000000000,  0.0020643200000000 ]  - [  -0.0060209800000000,  0.0000046600000000,  0.0019391400000000 ]  - [  -0.0058224500000000, -0.0000247000000000,  0.0019732700000000 ]  - [  -0.0060209800000000, -0.0000046600000000,  0.0019391400000000 ]  - [  -0.0058224500000000,  0.0000247000000000,  0.0019732700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0345077100000000,  0.0000000000000000,  0.0036552300000000 ]  - [   0.0033991200000000,  0.0000000000000000,  0.0019554000000000 ]  - [   0.0045436800000000,  0.0003874800000000,  0.0026434300000000 ]  - [   0.0033559200000000, -0.0002316200000000,  0.0019952900000000 ]  - 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